Molecule FYI-1013143

A

Molecule Summary:

ID: FYI-1013143
Names:
InChIKey: VRABMGYQXUWTDN-UHFFFAOYSA-N
SMILES: CCOc3ccc2nc(S(=N)Cc1cc(C)cc(C)c1)sc2c3

Received at FYIcenter.com on: 2024-11-15

Molecule ID: FYI-1013143 Edit

Molecule Structure InChIKey: VRABMGYQXUWTDN-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc3ccc2nc(S(=N)Cc1cc(C)cc(C)c1)sc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013143
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6378    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    2.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    4.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4045    3.6372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2045    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3045    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2045    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3046    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
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  8 10  1  0  0  0  0
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  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013143-3D
FYIcenter.com

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.7164   -4.3738   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -3.2741   -3.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -3.1401   -2.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -2.1924   -3.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -1.3459   -4.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -0.4250   -4.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -0.3576   -4.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    0.4673   -4.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985    0.1868   -3.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719    0.9364   -3.9915 S   0  0  3  0  0  0  0  0  0  0  0  0
   11.0199   -0.3700   -4.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0242    1.4046   -5.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1685    2.1158   -6.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    1.8115   -6.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5384    2.4433   -6.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9803    2.1263   -6.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1992    3.3807   -7.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8618    3.6884   -8.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857    4.6767   -9.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582    3.0554   -7.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175   -0.8957   -2.3974 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321   -1.1991   -2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.1143   -2.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -4.4927   -3.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -4.1448   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9595   -2.3373   -3.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -3.5463   -4.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.3745   -4.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    0.2275   -5.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711   -0.9786   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1728    2.0977   -5.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7331    0.5257   -6.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7746    1.0609   -5.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0944    1.3864   -5.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5125    3.0338   -6.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4496    1.7239   -7.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9888    3.8647   -8.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3705    5.0773   -9.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9422    5.5179   -8.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8567    4.1976  -10.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155    3.2811   -7.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -2.7680   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 1434👍, 0💬